(1R,4S,6S)-5-[(tert-butoxy)carbonyl]-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid

• ChemBase编号: 266144
• 分子式: C12H16F3NO5
• 平均质量: 311.2543496
• 单一同位素质量: 311.09805728
• SMILES: C1([C@@H]2N(C(=O)OC(C)(C)C)[C@H](C(=O)O)CO[C@H]12)C(F)(F)F
• Canonical SMILES: OC(=O)[C@@H]1CO[C@H]2[C@@H](N1C(=O)OC(C)(C)C)C2C(F)(F)F
• InChI: InChI=1S/C12H16F3NO5/c1-11(2,3)21-10(19)16-5(9(17)18)4-20-8-6(7(8)16)12(13,14)15/h5-8H,4H2,1-3H3,(H,17,18)/t5-,6?,7-,8+/m0/s1
• InChIKey: LWSDFMTZOOHKNY-SBEGJHHSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S,6S)-5-[(tert-butoxy)carbonyl]-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid
• IUPAC传统名: (1R,4S,6S)-5-(tert-butoxycarbonyl)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid
• 别名: (1R,4S,6S)-5-[(tert-butoxy)carbonyl]-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid

登记号

• MDL号: MFCD14705910
• PubChem SID: 164322054
• PubChem CID: 47003458

理论计算性质

• Acid pKa: 3.7815301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42501184
• LogD (pH = 7.4): -2.0076725
• Log P: 1.2958978
• 摩尔折射率: 61.9718 cm^3
• 极化性: 24.27212 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.464

产品相关信息

• 纯度: 95%